3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 552711
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c20-19(21,22)15-6-4-5-14(11-15)13-25-10-7-23-18(27)16(25)12-17(26)24-8-2-1-3-9-24/h4-6,11,16H,1-3,7-10,12-13H2,(H,23,27)
• InChIKey: FXYYFICVPQJDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-oxo-2-(1-piperidinyl)ethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.720315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6580782
• LogD (pH = 7.4): 1.928575
• Log P: 1.9334109
• 摩尔折射率: 95.6958 cm^3
• 极化性: 36.003242 Å^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.39